1-(4-methylphenyl)-4-[2-(3-methylphenyl)acetyl]piperazin-2-one

• ChemBase编号: 698537
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(ccc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C20H22N2O2/c1-15-6-8-18(9-7-15)22-11-10-21(14-20(22)24)19(23)13-17-5-3-4-16(2)12-17/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: WSQRTCRITGBHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(3-methylphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(3-methylphenyl)acetyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(3-methylphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30565
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8830726
• LogD (pH = 7.4): 2.8830726
• Log P: 2.8830726
• 摩尔折射率: 94.5724 cm^3
• 极化性: 36.175335 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3